Mrv2104 05272302272D 27 27 0 0 0 0 999 V2000 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2730 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 1 15 -1 M END > NP0339865 > NP-MRD > CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O > InChI=1/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/p-1 > ZAKICGFSIJSCSF-UHFFFAOYNA-M > C14H26NO9S3 > 448.54 > 448.077518523 > 9 > 53 > 44.3007415638764 > 1 > 4 > -1 > 0 > [7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate > -1.2631282761375966 > 0 > 1 > -1 > 12.447675813618211 > -3.5004647781667004 > -0.10748135808498452 > 168.93999999999997 > 99.94260000000001 > 12 > 1 > [7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate > 0 > NP0339865 > 6-methylthiohexylglucosinolate $$$$